In-Silico Structure Database (LMISSD)

OH O HO O OH NH HO O O OH O NH OH O HO O O HO O O OH O N H HO O O OH O HO HO OH O OH O HO HO O OH OH HO OH O H NH O OH H O HO O OH NH HO O O OH O HO O OH O O OH OH
Systematic Name
Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0505EO06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2608.360950
Formula
C118H209N5O57
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]

String Representations

InChiKey (Click to copy)
NHEWKJGYOPZZPT-CHOPJEOMSA-N
InChi (Click to copy)
InChI=1S/C118H209N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(138)123-62(63(137)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-159-112-95(155)92(152)103(72(54-132)170-112)175-116-97(157)105(83(143)67(49-127)164-116)178-109-76(120-59(5)134)87(147)101(70(52-130)167-109)174-117-98(158)106(84(144)73(171-117)56-160-108-75(119-58(4)133)85(145)99(68(50-128)166-108)172-114-94(154)90(150)80(140)64(46-124)162-114)179-111-77(121-60(6)135)86(146)100(69(51-129)168-111)173-115-96(156)104(82(142)66(48-126)163-115)177-110-78(122-61(7)136)88(148)102(71(53-131)169-110)176-118-107(91(151)81(141)65(47-125)165-118)180-113-93(153)89(149)79(139)57(3)161-113/h42,44,57,62-73,75-118,124-132,137,139-158H,8-41,43,45-56H2,1-7H3,(H,119,133)(H,120,134)(H,121,135)(H,122,136)(H,123,138)/b44-42+/t57?,62-,63+,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79+,80-,81-,82-,83-,84-,85+,86+,87+,88+,89?,90-,91-,92+,93-,94?,95?,96?,97?,98?,99+,100+,101+,102+,103+,104-,105-,106-,107?,108+,109-,110-,111-,112+,113+,114-,115-,116-,117-,118-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@@H](O[C@H]3C(CO)O[C@H](O[C@H]4C(O)[C@@H](O[C@H]5C(CO)O[C@H](O[C@H]6C(O)[C@H](OC(CO[C@H]7OC(CO)[C@H](O[C@H]8OC(CO)[C@@H](O)[C@@H](O)C8O)[C@@H](O)C7NC(C)=O)[C@H]6O)O[C@H]6C(CO)O[C@H](O[C@H]7C(O)[C@@H](O[C@H]8C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]8O)OC(CO)[C@H]7O)C(NC(C)=O)[C@@H]6O)C(NC(C)=O)[C@@H]5O)OC(CO)[C@H]4O)C(NC(C)=O)[C@@H]3O)OC(CO)[C@@H](O)[C@H]2O)[C@H](O)C(O)[C@H]1O

References

Other Databases

PubChem CID
44261841

Calculated Physicochemical Properties

Heavy Atoms 180
Rings 11
Aromatic Rings 0
Rotatable Bonds 76
Van der Waals Molecular Volume 2454.19
Topological Polar Surface Area 978.23
Hydrogen Bond Donors 35
Hydrogen Bond Acceptors 57
logP 10.59
Molar Refractivity 650.24